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[lammps-users] Pair-wise potencials changing custom atom proprieties
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[lammps-users] Pair-wise potencials changing custom atom proprieties


From: Gonçalo Paulo <g-spaulo@...8...>
Date: Thu, 3 May 2018 20:20:30 +0000

Hi,

I'm setting up a pair-wise potencial that changes depending on a custom, per atom, propriety, and at the same time changes it's value. When I'm using only one processor it works ok because it seems I can just ignore the ghost atoms because they dont have this custom propriety(it's value is 0 for them). Now I want to try to run the script on multiple processors but I've run into the issue that I can't do that without the use of ghost atoms. As this is done in a pair computation I can't change the compute as I've seen sugested and I dont think that there is any pair style that does this. Is there way to do this? Should I just use a new atom style that includes this variable instead of using the custom arrays to store it? Any help would be apreciated.

Gonçalo Paulo